N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide

C14H18F5NO3S — CID 161272172

IUPACN-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)CC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18F5NO3S/c15-13(16,17)7-14(18,19)24(22,23)20-11(21)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,20,21)
InChIKeyINZYZNPUAJEIPF-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.19
Rot. Bonds4

About N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide

N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide (PubChem CID 161272172) has the molecular formula C14H18F5NO3S and a molecular weight of 375.36 g/mol. Its IUPAC name is N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide
PubChem CID161272172
Molecular FormulaC14H18F5NO3S
Molecular Weight375.36 g/mol
Exact Mass375.09
IUPAC NameN-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)CC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18F5NO3S/c15-13(16,17)7-14(18,19)24(22,23)20-11(21)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,20,21)
InChIKeyINZYZNPUAJEIPF-UHFFFAOYSA-N
XLogP3.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide?
The IUPAC name of N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide (CID 161272172) is N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide?
The canonical SMILES for N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide is O=C(NS(=O)(=O)C(F)(F)CC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide?
The InChIKey is INZYZNPUAJEIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5NO3S/c15-13(16,17)7-14(18,19)24(22,23)20-11(21)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,20,21).
What are the key properties of N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide?
N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide has a molecular weight of 375.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide is sourced from PubChem (CID 161272172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).